9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one

C21H19FN4O3 — CID 59868315

IUPAC9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ncccc1-c1c(F)ccc2c(N)c3c(nc12)CN([C@H]1CCOC1)C3=O
InChIInChI=1S/C21H19FN4O3/c1-28-20-12(3-2-7-24-20)16-14(22)5-4-13-18(23)17-15(25-19(13)16)9-26(21(17)27)11-6-8-29-10-11/h2-5,7,11H,6,8-10H2,1H3,(H2,23,25)/t11-/m0/s1
InChIKeyCNVOHGBDHAPJPG-NSHDSACASA-N
MW394.41 g/mol
LogP2.77
Rot. Bonds3

About 9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one

9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 59868315) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID59868315
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ncccc1-c1c(F)ccc2c(N)c3c(nc12)CN([C@H]1CCOC1)C3=O
InChIInChI=1S/C21H19FN4O3/c1-28-20-12(3-2-7-24-20)16-14(22)5-4-13-18(23)17-15(25-19(13)16)9-26(21(17)27)11-6-8-29-10-11/h2-5,7,11H,6,8-10H2,1H3,(H2,23,25)/t11-/m0/s1
InChIKeyCNVOHGBDHAPJPG-NSHDSACASA-N
XLogP2.77
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one (CID 59868315) is 9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one is COc1ncccc1-c1c(F)ccc2c(N)c3c(nc12)CN([C@H]1CCOC1)C3=O.
What is the InChIKey of 9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is CNVOHGBDHAPJPG-NSHDSACASA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-28-20-12(3-2-7-24-20)16-14(22)5-4-13-18(23)17-15(25-19(13)16)9-26(21(17)27)11-6-8-29-10-11/h2-5,7,11H,6,8-10H2,1H3,(H2,23,25)/t11-/m0/s1.
What are the key properties of 9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 394.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-6-fluoro-5-(2-methoxy-3-pyridinyl)-2-[(3S)-oxolan-3-yl]-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 59868315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).